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ASINEX-ZINC00814151

 MMsINC code: MMs00177428
Type: Neutral
Formula: C25H26N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OC)cc1)CCC)-c1ccccc1
InChI:   InChI=1/C25H26N4O3/c1-4-9-19-23-22(16-12-13-20(30-3)21(14-16)31-5-2)18(15-26)24(27)32-25(23)29(28-19)17-10-7-6-8-11-17/h6-8,10-14,22H,4-5,9,27H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -6.21097  SlogP: 4.45025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19554  Sterimol/B1: 2.50297  Sterimol/B2: 5.05351  Sterimol/B3: 6.21095
  Sterimol/B4: 8.76354  Sterimol/L: 18.0534 
 
 Surface and Volume Properties
  Accessible surface: 711.027  Positive charged surface: 469.5  Negative charged surface: 241.527  Volume: 419.75
  Hydrophobic surface: 529.064  Hydrophilic surface: 181.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.